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Search term: 14265 (Found by CSID)
ChemSpider 2D Image | Tocopherol | C29H50O2

Tocopherol

  • Molecular FormulaC29H50O2
  • Average mass430.706 Da
  • Monoisotopic mass430.381073 Da
  • ChemSpider ID14265

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Tocopherol [JP15] [Wiki]
α-tocopherol [Wiki]
(+)-a-Tocopherol
(+)-α-tocopherol
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol
(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol [ACD/IUPAC Name]
(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-6-chromanol [German] [ACD/IUPAC Name]
(2R)-2,5,7,8-Tétraméthyl-2-[(4R,8R)-4,8,12-triméthyltridécyl]-6-chromanol [French] [ACD/IUPAC Name]
(2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL
(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4712525 [DBID]
Covitol F 1300 [DBID]
DJ2900000 [DBID]
E 307 [DBID]
E-Oil 1000 [DBID]
HSDB 2556 [DBID]
MDE 6000 [DBID]
N9PR3490H9 [DBID]
89550_FLUKA [DBID]
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  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      light yellow liquid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Combustible. May be sensitive to light and air. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      Organic Compound; Ether; Drug; Food Toxin; Dietary Supplement; Micronutrient; Antioxidant; Vitamin; Metabolite; Nutraceutical; Household Toxin; Natural Compound; Supplement Toxin, Toxin-Target Database T3D2700

    • Safety:

      None. OU Chemical Safety Data (No longer updated) More details

    • Target Organs:

      PKC inhibitor; SEC14-like protein;VE TargetMol T1648

    • Chemical Class:

      An <greek>alpha</greek>-tocopherol that has <stereo>R</stereo>,<stereo>R</stereo>,<stereo>R</stereo> configuration. The naturally occurring stereoisomer of <greek>alpha</greek>-tocopherol, it is found particularly in sunflower and olive oils. ChEBI CHEBI:18145
      An alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils. ChEBI CHEBI:18145
      An alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found; particularly in sunflower and olive oils. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18145

    • Bio Activity:

      Cell Cycle/Checkpoint; Vitamin TargetMol T1648
      GST P, GST omega-1, GST Mu 3;PKC; SEC14-like protein;VE TargetMol T1648
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      3111 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(5min) =>3C/min =>120C (2min) =>2C/min =>200C (2min) =>3C/min =>320C; CAS no: 1406184; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yasar, A.; Ucuncu, O.; Gulec, C.; Inceer, H.; Ayaz, S.; Yayh, N., GC-MS analysis of chloroform extracts in flowers, stems, and roots of Tripleurospermum callosum, Pharm. Biol., 43(2), 2005, 108-112.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 485.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 210.2±24.4 °C
Index of Refraction: 1.495
Molar Refractivity: 135.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 11.90
ACD/LogD (pH 5.5): 10.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 9548396.00
ACD/LogD (pH 7.4): 10.30
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 9547463.00
Polar Surface Area: 29 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 462.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  12.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-008  (Modified Grain method)
    MP  (exp database):  3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.978e-007
       log Kow used: 12.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8687e-006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-006  atm-m3/mole
   Group Method:   7.92E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.569E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.18  (KowWin est)
  Log Kaw used:  -3.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8250
   Biowin2 (Non-Linear Model)     :   0.6535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7341  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9156  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1410
   Biowin6 (MITI Non-Linear Model):   0.0473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2580
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 16.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  2.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.4443 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.128E+007
      Log Koc:  7.710 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 12.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      17.46  hours
    Half-Life from Model Lake :      364.5  hours   (15.19 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0048          1.11         1000       
   Water     0.746           4.32e+003    1000       
   Soil      39.6            8.64e+003    1000       
   Sediment  59.7            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

Click to predict properties on the Chemicalize site


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